N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine

C23H20ClN5O — CID 118249217

IUPACN-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(Nc2cc(-c3cncc(C(C)Oc4ccccc4Cl)c3)ccn2)n1
InChIInChI=1S/C23H20ClN5O/c1-15(30-21-6-4-3-5-20(21)24)18-11-19(14-25-13-18)17-7-9-27-23(12-17)29-22-8-10-26-16(2)28-22/h3-15H,1-2H3,(H,26,27,28,29)
InChIKeyXFEPHVMOMUEQKD-UHFFFAOYSA-N
MW417.90 g/mol
LogP5.78
Rot. Bonds6

About N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine

N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine (PubChem CID 118249217) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
PubChem CID118249217
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC NameN-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(Nc2cc(-c3cncc(C(C)Oc4ccccc4Cl)c3)ccn2)n1
InChIInChI=1S/C23H20ClN5O/c1-15(30-21-6-4-3-5-20(21)24)18-11-19(14-25-13-18)17-7-9-27-23(12-17)29-22-8-10-26-16(2)28-22/h3-15H,1-2H3,(H,26,27,28,29)
InChIKeyXFEPHVMOMUEQKD-UHFFFAOYSA-N
XLogP5.78
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-{3,5-Dichloro-4-[(2-Methylpyridin-3-Yl)methoxy]phenyl}pyridin-2-Yl)piperazine
CID 129900136
1-(4-{3,5-Dichloro-4-[(2,4-Dimethylpyridin-3-Yl)methoxy]phenyl}pyridin-2-Yl)piperazine
CID 129900137
1-(4-{3,5-Dichloro-4-[(2,6-Dimethylpyridin-3-Yl)methoxy]phenyl}pyridin-2-Yl)piperazine
CID 129900138
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 11272049
(S)-6-Chloro-5-(2,6-difluoro-4-(3-(methylamino)propoxy)phenyl)-2-(pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 11397947
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyridin-3-yl)ethynyl)pyrimidin-4-amine
CID 11502887
5-{[6-(aminomethyl)-2-pyridinyl]ethynyl}-N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl)-4-pyrimidinamine
CID 11525434
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyrimidin-2-yl)ethynyl)pyrimidin-4-amine
CID 11561058
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyridin-2-yl)ethynyl)pyrimidin-4-amine
CID 11597180
4-((4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)pyrimidin-5-yl)ethynyl)pyrimidin-2-amine
CID 11640889
2-[[2-[3-Chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530123
3-[1-(2-Chloro-5-fluorophenyl)ethoxy]-5-pyrimidin-5-ylpyridin-2-amine
CID 146185123

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The IUPAC name of N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine (CID 118249217) is N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine is Cc1nccc(Nc2cc(-c3cncc(C(C)Oc4ccccc4Cl)c3)ccn2)n1.
What is the InChIKey of N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The InChIKey is XFEPHVMOMUEQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-15(30-21-6-4-3-5-20(21)24)18-11-19(14-25-13-18)17-7-9-27-23(12-17)29-22-8-10-26-16(2)28-22/h3-15H,1-2H3,(H,26,27,28,29).
What are the key properties of N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine has a molecular weight of 417.90 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[1-(2-chlorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 118249217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).